(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid

C11H16F2NO2+ — CID 162573890

IUPAC(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CC(F)(F)C[N+]2(CC2)C1)C(=O)O
InChIInChI=1S/C11H15F2NO2/c1-8(10(15)16)4-9-5-11(12,13)7-14(6-9)2-3-14/h4,9H,2-3,5-7H2,1H3/p+1/b8-4+
InChIKeyXWKQWLKMVKHJRV-XBXARRHUSA-O
MW232.25 g/mol
LogP1.50
Rot. Bonds2

About (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid

(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid (PubChem CID 162573890) has the molecular formula C11H16F2NO2+ and a molecular weight of 232.25 g/mol. Its IUPAC name is (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid
PubChem CID162573890
Molecular FormulaC11H16F2NO2+
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CC(F)(F)C[N+]2(CC2)C1)C(=O)O
InChIInChI=1S/C11H15F2NO2/c1-8(10(15)16)4-9-5-11(12,13)7-14(6-9)2-3-14/h4,9H,2-3,5-7H2,1H3/p+1/b8-4+
InChIKeyXWKQWLKMVKHJRV-XBXARRHUSA-O
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid (CID 162573890) is (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid is C/C(=C\C1CC(F)(F)C[N+]2(CC2)C1)C(=O)O.
What is the InChIKey of (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid?
The InChIKey is XWKQWLKMVKHJRV-XBXARRHUSA-O. The full InChI is InChI=1S/C11H15F2NO2/c1-8(10(15)16)4-9-5-11(12,13)7-14(6-9)2-3-14/h4,9H,2-3,5-7H2,1H3/p+1/b8-4+.
What are the key properties of (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid?
(E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid has a molecular weight of 232.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7,7-difluoro-3-azoniaspiro[2.5]octan-5-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 162573890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).